Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.484,-.4485,-1.5379;-1.0967,.406,-2.4703;.1393,-1.5006,-2.2331;.502,.2926,-.8583;-1.4343,-1.0309,-.5987;1.3681,3.5799,1.3978;2.4504,-2.492,-.3349;-.475,3.4714,-1.0933;-1.4138,3.2372,-.9491;-.1073,-2.4026,1.1827;.1388,-1.7234,1.975;-.1928,2.8852,-1.8023;.7847,-2.7248,.7583;1.062,2.7487,1.0209;.5004,3.005,.2504;2.0824,-3.2035,.2278;2.6913,-3.2294,1.0059;3.1611,-1.0738,-1.2238;3.9422,-1.308,-1.736;2.4718,-.9176,-1.8777;-4.0006,-1.3191,-1.8131;-3.1122,-1.3288,-1.4133;-3.9008,-1.8144,-2.6323;.4869,-.8998,3.0365;.0452,-.0111,2.9518;1.4534,-.7176,2.9691;3.7383,-3.072,2.3604;3.5992,-2.1168,2.5326;3.2748,-3.5147,3.0782;3.1361,-.4349,2.7574;3.5372,.0121,3.5097;3.2511,.1752,1.98;-.6669,1.4761,2.7887;-.0518,1.9542,2.1964;-1.4323,1.2628,2.2185;-4.2781,1.2876,-2.614;-4.1978,.3525,-2.3196;-3.6842,1.351,-3.3681;3.3636,1.1457,.6393;2.549,1.6824,.6652;3.2389,.4974,-.0726;-2.6568,.7604,1.034;-2.8937,1.5177,.4441;-3.4905,.41,1.3644;-3.1193,2.7223,-.6982;-3.742,3.3973,-.4087;-1.8587,-.3559,-.0183;-3.566,2.2295,-1.4363;-.6348,-1.9018,.4813; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2097.9349154992 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.936e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.050 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.484,-.4485,-1.5379;-1.0967,.406,-2.4703;.1393,-1.5006,-2.2331;.502,.2926,-.8583;-1.4343,-1.0309,-.5987;1.3681,3.5799,1.3978;2.4504,-2.492,-.3349;-.475,3.4714,-1.0933;-1.4138,3.2372,-.9491;-.1073,-2.4026,1.1827;.1388,-1.7234,1.975;-.1928,2.8852,-1.8023;.7847,-2.7248,.7583;1.062,2.7487,1.0209;.5004,3.005,.2504;2.0824,-3.2035,.2278;2.6913,-3.2294,1.0059;3.1611,-1.0738,-1.2238;3.9422,-1.308,-1.736;2.4718,-.9176,-1.8777;-4.0006,-1.3191,-1.8131;-3.1122,-1.3288,-1.4133;-3.9008,-1.8144,-2.6323;.4869,-.8998,3.0365;.0452,-.0111,2.9518;1.4534,-.7176,2.9691;3.7383,-3.072,2.3604;3.5992,-2.1168,2.5326;3.2748,-3.5147,3.0782;3.1361,-.4349,2.7574;3.5372,.0121,3.5097;3.2511,.1752,1.98;-.6669,1.4761,2.7887;-.0518,1.9542,2.1964;-1.4323,1.2628,2.2185;-4.2781,1.2876,-2.614;-4.1978,.3525,-2.3196;-3.6842,1.351,-3.3681;3.3636,1.1457,.6393;2.549,1.6824,.6652;3.2389,.4974,-.0726;-2.6568,.7604,1.034;-2.8937,1.5177,.4441;-3.4905,.41,1.3644;-3.1193,2.7223,-.6982;-3.742,3.3973,-.4087;-1.8587,-.3559,-.0183;-3.566,2.2295,-1.4363;-.6348,-1.9018,.4813; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3458 GEPOL Volume 2057.6572 GEPOL Surface-area 1520.0058 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.35323878 2097.93491550 -3566.28815428 -6218.73226007 2652.44410580 -0.11244689 -2927.48816616 1459.13492739 2.00631766 91.000122785916 91.000122785916 182.000245571832 -94.329936385084 -8.222179335093 -102.552115720177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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10.1442 10.2490 10.3269 10.7781 11.0448 12.8886 13.6836 13.9352 15.4197 20.9868 21.9397 22.1630 22.3742 22.6841 22.8870 23.1998 23.4041 23.5639 23.5980 23.8507 23.9885 24.1951 24.6280 24.7523 24.7969 24.8814 25.1707 25.3750 25.5267 25.5859 25.9582 26.0819 26.2918 26.5349 26.5555 26.7425 26.9523 27.1665 27.2092 27.6069 27.6608 27.8529 27.9537 27.9841 28.2377 28.5574 28.6169 28.8726 29.3683 29.6744 29.7358 29.8859 30.1988 30.5139 30.6751 30.7565 30.9884 31.1149 31.3036 31.4456 31.5658 31.8090 31.8378 32.0624 32.2564 32.5960 32.6674 32.6830 32.7811 33.0004 33.1722 33.2964 33.4184 33.4846 33.7856 33.9678 34.2255 34.3147 34.6243 34.8109 35.1809 35.2516 35.4322 35.7724 36.0295 36.3382 36.5943 36.9075 37.1693 37.5039 37.9906 38.0939 38.4086 39.1233 39.4207 39.7035 40.0451 40.5212 41.0602 41.9988 42.3175 45.4234 46.6005 46.8402 46.9902 47.1492 47.3165 47.5550 47.7212 47.8418 47.9417 48.0421 48.0910 48.0960 48.1552 48.1847 48.2263 48.2336 48.2431 48.2884 48.3265 48.3451 48.3827 48.4320 48.4508 48.4668 48.5345 48.5462 48.6021 48.6434 48.6795 48.7404 48.7539 48.7736 48.8109 48.8485 48.9676 48.9964 49.1502 49.3207 49.4891 49.5550 49.6894 50.2745 50.4453 50.5579 50.9621 51.3466 51.7142 52.0317 52.3488 52.7418 52.8113 53.0005 53.3803 53.5833 53.7212 54.1079 54.2903 54.6605 54.8797 55.0113 55.3973 55.4957 55.9469 57.2851 58.1718 63.4320 65.2250 66.7673 67.5048 68.0350 68.1839 68.4237 68.8250 68.9579 69.2836 69.5070 69.6567 69.6840 70.1839 70.5718 70.9383 71.7179 72.6170 73.0068 73.3902 73.9632 74.1489 74.3539 74.3870 74.5368 75.2136 75.3942 75.5754 75.6095 76.0162 76.1958 76.2330 76.7231 78.4498 80.2149 84.8327 87.7729 89.2371 89.4689 270.8547 687.6938 688.2614 689.1250 689.6576 690.4877 692.5340 693.8808 694.4981 695.3995 695.9522 696.0911 696.4147 697.2775 697.7899 699.2577 890.9219 892.0282 899.7313 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.673579 -0.415785 -0.420555 -0.426387 -0.818357 0.468154 0.465420 -0.910958 0.468400 -0.928264 0.503980 0.461736 0.502397 -0.894278 0.471920 -0.942182 0.464193 -0.857924 0.479743 0.481980 -0.904321 0.472623 0.463114 -0.956233 0.468481 0.472822 -0.909909 0.467676 0.460937 -0.899523 0.472402 0.475828 -0.949189 0.455017 0.460391 -0.910749 0.462654 0.461088 -0.931488 0.459485 0.457161 -0.896038 0.483127 0.473119 -0.897509 0.474349 0.491981 0.479329 0.516563 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3264 9.4158 9.4206 9.4264 8.8184 0.5318 0.5346 8.9110 0.5316 8.9283 0.4960 0.5383 0.4976 8.8943 0.5281 8.9422 0.5358 8.8579 0.5203 0.5180 8.9043 0.5274 0.5369 8.9562 0.5315 0.5272 8.9099 0.5323 0.5391 8.8995 0.5276 0.5242 8.9492 0.5450 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0.1684 0.7536 0.7279 0.6796 0.7712 0.1542 0.6179 0.6469 0.1925 0.1502 0.6680 0.7732 0.1332 0.7595 0.6102 0.1879 0.6815 0.6803 0.1292 0.6577 0.7696 0.1769 0.6867 0.7052 0.6221 0.7586 0.1474 0.1612 0.7577 0.6144 0 1 0 2 0 3 0 4 4 21 4 46 4 48 5 13 6 15 6 17 7 8 7 11 7 14 8 44 9 10 9 12 9 48 10 23 12 15 13 14 13 33 13 39 15 16 16 26 17 18 17 19 20 21 20 22 20 36 23 24 23 25 24 32 25 29 26 27 26 28 27 29 29 30 29 31 31 38 32 33 32 34 34 41 35 36 35 37 35 47 38 39 38 40 41 42 41 43 41 46 42 44 44 45 44 47 -0.022817793 -1468.209041613759 2.44138 -2.42821 0.01317 5.28600 -3.42565 1.86035 17.02709 -16.64267 0.38443 1.89970 4.82865 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.4869,-.4507,-1.5382;-1.1019,.4003,-2.4717;.1406,-1.5017,-2.2309;.4954,.2948,-.8596;-1.4363,-1.0331,-.5993;1.3687,3.5805,1.3981;2.4486,-2.4897,-.3346;-.4745,3.4705,-1.0936;-1.4138,3.2386,-.9492;-.1084,-2.4027,1.1832;.1402,-1.7226,1.9741;-.1938,2.8842,-1.8031;.7822,-2.7279,.7582;1.0627,2.7493,1.0209;.5016,3.0059,.2503;2.0816,-3.2019,.2275;2.6908,-3.2281,1.0054;3.1606,-1.0715,-1.2237;3.9432,-1.3072,-1.7332;2.473,-.9165,-1.88;-3.9996,-1.3201,-1.8141;-3.1114,-1.3275,-1.4139;-3.8978,-1.8139,-2.6338;.4866,-.8998,3.0366;.0452,-.011,2.9518;1.4533,-.718,2.9693;3.7379,-3.0719,2.3594;3.5993,-2.117,2.5326;3.2751,-3.5151,3.0775;3.136,-.4351,2.7573;3.5373,.0114,3.5098;3.2514,.1752,1.9801;-.6662,1.4765,2.7883;-.0513,1.9541,2.1957;-1.4322,1.2625,2.2192;-4.2767,1.2874,-2.613;-4.1958,.3521,-2.3189;-3.6825,1.3514,-3.3674;3.365,1.1465,.6402;2.5497,1.6821,.6659;3.241,.4986,-.0725;-2.6568,.76,1.0348;-2.8916,1.5194,.4464;-3.4912,.4116,1.3655;-3.1186,2.7223,-.6977;-3.7416,3.3975,-.4097;-1.8608,-.3583,-.0188;-3.5644,2.2289,-1.436;-.6351,-1.9024,.4811; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2098.0190808856 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.935e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.051 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.4869,-.4507,-1.5382;-1.1019,.4003,-2.4717;.1406,-1.5017,-2.2309;.4954,.2948,-.8596;-1.4363,-1.0331,-.5993;1.3687,3.5805,1.3981;2.4486,-2.4897,-.3346;-.4745,3.4705,-1.0936;-1.4138,3.2386,-.9492;-.1084,-2.4027,1.1832;.1402,-1.7226,1.9741;-.1938,2.8842,-1.8031;.7822,-2.7279,.7582;1.0627,2.7493,1.0209;.5016,3.0059,.2503;2.0816,-3.2019,.2275;2.6908,-3.2281,1.0054;3.1606,-1.0715,-1.2237;3.9432,-1.3072,-1.7332;2.473,-.9165,-1.88;-3.9996,-1.3201,-1.8141;-3.1114,-1.3275,-1.4139;-3.8978,-1.8139,-2.6338;.4866,-.8998,3.0366;.0452,-.011,2.9518;1.4533,-.718,2.9693;3.7379,-3.0719,2.3594;3.5993,-2.117,2.5326;3.2751,-3.5151,3.0775;3.136,-.4351,2.7573;3.5373,.0114,3.5098;3.2514,.1752,1.9801;-.6662,1.4765,2.7883;-.0513,1.9541,2.1957;-1.4322,1.2625,2.2192;-4.2767,1.2874,-2.613;-4.1958,.3521,-2.3189;-3.6825,1.3514,-3.3674;3.365,1.1465,.6402;2.5497,1.6821,.6659;3.241,.4986,-.0725;-2.6568,.76,1.0348;-2.8916,1.5194,.4464;-3.4912,.4116,1.3655;-3.1186,2.7223,-.6977;-3.7416,3.3975,-.4097;-1.8608,-.3583,-.0188;-3.5644,2.2289,-1.436;-.6351,-1.9024,.4811; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3456 GEPOL Volume 2057.7016 GEPOL Surface-area 1520.3905 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.35324773 2098.01908089 -3566.37232862 -6218.90621148 2652.53388286 -0.11244734 -2927.49167764 1459.13842991 2.00631525 91.000122926345 91.000122926345 182.000245852690 -94.330401222348 -8.222256025392 -102.552657247739 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.672635 -0.415756 -0.420384 -0.426007 -0.818064 0.468146 0.465408 -0.910960 0.468373 -0.928281 0.503998 0.461773 0.502400 -0.894294 0.471924 -0.942213 0.464210 -0.857854 0.479737 0.482009 -0.904450 0.472690 0.463077 -0.956178 0.468495 0.472840 -0.909896 0.467683 0.460935 -0.899524 0.472392 0.475826 -0.949195 0.455023 0.460384 -0.910746 0.462644 0.461103 -0.931477 0.459479 0.457158 -0.896039 0.483104 0.473124 -0.897523 0.474331 0.492004 0.479290 0.516643 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3274 9.4158 9.4204 9.4260 8.8181 0.5319 0.5346 8.9110 0.5316 8.9283 0.4960 0.5382 0.4976 8.8943 0.5281 8.9422 0.5358 8.8579 0.5203 0.5180 8.9045 0.5273 0.5369 8.9562 0.5315 0.5272 8.9099 0.5323 0.5391 8.8995 0.5276 0.5242 8.9492 0.5450 0.5396 8.9107 0.5374 0.5389 8.9315 0.5405 0.5428 8.8960 0.5169 0.5269 8.8975 0.5257 0.5080 0.5207 0.4834 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6726 -0.4158 -0.4204 -0.4260 -0.8181 0.4681 0.4654 -0.9110 0.4684 -0.9283 0.5040 0.4618 0.5024 -0.8943 0.4719 -0.9422 0.4642 -0.8579 0.4797 0.4820 -0.9045 0.4727 0.4631 -0.9562 0.4685 0.4728 -0.9099 0.4677 0.4609 -0.8995 0.4724 0.4758 -0.9492 0.4550 0.4604 -0.9107 0.4626 0.4611 -0.9315 0.4595 0.4572 -0.8960 0.4831 0.4731 -0.8975 0.4743 0.4920 0.4793 0.5166 3.7130 0.9836 0.9740 0.9693 1.8402 0.7642 0.8053 1.6399 0.8022 1.6457 0.7669 0.7776 0.7746 1.6957 0.8036 1.6207 0.8127 1.7370 0.7550 0.7615 1.6454 0.7954 0.7703 1.6028 0.8121 0.8013 1.6391 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0.1685 0.7536 0.7280 0.6793 0.7713 0.1543 0.6179 0.6469 0.1925 0.1502 0.6680 0.7732 0.1332 0.7595 0.6102 0.1879 0.6815 0.6802 0.1292 0.6576 0.7696 0.1770 0.6868 0.7052 0.6221 0.7586 0.1472 0.1611 0.7578 0.6143 0 1 0 2 0 3 0 4 4 21 4 46 4 48 5 13 6 15 6 17 7 8 7 11 7 14 8 44 9 10 9 12 9 48 10 23 12 15 13 14 13 33 13 39 15 16 16 26 17 18 17 19 20 21 20 22 20 36 23 24 23 25 24 32 25 29 26 27 26 28 27 29 29 30 29 31 31 38 32 33 32 34 34 41 35 36 35 37 35 47 38 39 38 40 41 42 41 43 41 46 42 44 44 45 44 47 -0.022817729 -1468.209018913357 2.47876 -2.45189 0.02687 5.30418 -3.44066 1.86352 17.02918 -16.64340 0.38578 1.90322 4.83760 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.4939,-.4555,-1.5388;-1.1113,.3938,-2.4719;.1355,-1.5049,-2.2313;.4859,.2922,-.8618;-1.4421,-1.0375,-.6003;1.3702,3.5819,1.3978;2.4488,-2.4889,-.3357;-.4738,3.4696,-1.0947;-1.4129,3.2383,-.9493;-.1096,-2.4034,1.1834;.1322,-1.7243,1.9779;-.1935,2.8825,-1.8038;.784,-2.7192,.7583;1.0645,2.7507,1.0206;.5029,3.0075,.2504;2.0804,-3.1993,.2269;2.6896,-3.2267,1.0045;3.1608,-1.0676,-1.2232;3.9448,-1.3025,-1.7314;2.474,-.9128,-1.8809;-3.9966,-1.3202,-1.8168;-3.1087,-1.3283,-1.4161;-3.8944,-1.8142,-2.6361;.4859,-.9,3.0364;.0455,-.0105,2.9518;1.4527,-.7197,2.9669;3.7376,-3.0722,2.3581;3.5996,-2.1171,2.5309;3.2747,-3.5148,3.0763;3.1358,-.4356,2.757;3.5366,.0099,3.5104;3.2519,.1755,1.9807;-.6646,1.4773,2.7876;-.0491,1.9548,2.1956;-1.4312,1.2639,2.2193;-4.2727,1.2876,-2.612;-4.1919,.3519,-2.3184;-3.6773,1.3519,-3.3661;3.3688,1.1479,.6419;2.5541,1.6844,.6669;3.2435,.5003,-.071;-2.6566,.7605,1.0371;-2.892,1.5184,.4469;-3.4905,.4121,1.3695;-3.1163,2.7223,-.697;-3.7394,3.3979,-.4099;-1.863,-.3629,-.017;-3.5622,2.2286,-1.435;-.6385,-1.9052,.4819; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2098.0745333909 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.930e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.050 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.4939,-.4555,-1.5388;-1.1113,.3938,-2.4719;.1355,-1.5049,-2.2313;.4859,.2922,-.8618;-1.4421,-1.0375,-.6003;1.3702,3.5819,1.3978;2.4488,-2.4889,-.3357;-.4738,3.4696,-1.0947;-1.4129,3.2383,-.9493;-.1096,-2.4034,1.1834;.1322,-1.7243,1.9779;-.1935,2.8825,-1.8038;.784,-2.7192,.7583;1.0645,2.7507,1.0206;.5029,3.0075,.2504;2.0804,-3.1993,.2269;2.6896,-3.2267,1.0045;3.1608,-1.0676,-1.2232;3.9448,-1.3025,-1.7314;2.474,-.9128,-1.8809;-3.9966,-1.3202,-1.8168;-3.1087,-1.3283,-1.4161;-3.8944,-1.8142,-2.6361;.4859,-.9,3.0364;.0455,-.0105,2.9518;1.4527,-.7197,2.9669;3.7376,-3.0722,2.3581;3.5996,-2.1171,2.5309;3.2747,-3.5148,3.0763;3.1358,-.4356,2.757;3.5366,.0099,3.5104;3.2519,.1755,1.9807;-.6646,1.4773,2.7876;-.0491,1.9548,2.1956;-1.4312,1.2639,2.2193;-4.2727,1.2876,-2.612;-4.1919,.3519,-2.3184;-3.6773,1.3519,-3.3661;3.3688,1.1479,.6419;2.5541,1.6844,.6669;3.2435,.5003,-.071;-2.6566,.7605,1.0371;-2.892,1.5184,.4469;-3.4905,.4121,1.3695;-3.1163,2.7223,-.697;-3.7394,3.3979,-.4099;-1.863,-.3629,-.017;-3.5622,2.2286,-1.435;-.6385,-1.9052,.4819; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3457 GEPOL Volume 2057.6473 GEPOL Surface-area 1520.9870 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.35329615 2098.07453339 -3566.42782954 -6219.01618925 2652.58835971 -0.11249944 -2927.49823181 1459.14493566 2.00631079 91.000127890998 91.000127890998 182.000255781996 -94.331163478416 -8.222385138272 -102.553548616688 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.4674 48.5356 48.5453 48.6064 48.6423 48.6826 48.7426 48.7591 48.7816 48.8155 48.8473 48.9657 49.0053 49.1524 49.3288 49.4948 49.5982 49.6972 50.2801 50.4483 50.5528 50.9658 51.3592 51.7253 52.0561 52.3575 52.7421 52.8083 53.0009 53.3832 53.5891 53.7347 54.1063 54.2507 54.6616 54.8814 55.0327 55.4016 55.4936 55.9519 57.3144 58.2122 63.5018 65.2010 66.8310 67.5640 68.0465 68.1977 68.4242 68.8276 68.9670 69.2821 69.5050 69.6632 69.6925 70.1962 70.5739 70.9415 71.7534 72.6098 72.9892 73.4594 73.9547 74.1490 74.3664 74.3927 74.5406 75.2067 75.3915 75.5812 75.6254 75.9926 76.2003 76.2608 76.7186 78.4387 80.2173 84.8883 87.8121 89.2715 89.5078 270.9236 687.6991 688.2556 689.1278 689.6529 690.5129 692.5286 693.8802 694.5363 695.3875 695.9671 696.0904 696.4136 697.2776 697.7858 699.2549 890.9683 892.0583 899.7723 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.670981 -0.415757 -0.420134 -0.425250 -0.817510 0.468149 0.465401 -0.911072 0.468368 -0.928204 0.504083 0.461792 0.502498 -0.894317 0.471890 -0.942124 0.464237 -0.857738 0.479763 0.482038 -0.904840 0.473025 0.462962 -0.956177 0.468567 0.472854 -0.909891 0.467674 0.460939 -0.899553 0.472382 0.475843 -0.949257 0.455039 0.460408 -0.910784 0.462647 0.461091 -0.931358 0.459411 0.457166 -0.896058 0.483100 0.473102 -0.897585 0.474302 0.491974 0.479313 0.516607 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3290 9.4158 9.4201 9.4253 8.8175 0.5319 0.5346 8.9111 0.5316 8.9282 0.4959 0.5382 0.4975 8.8943 0.5281 8.9421 0.5358 8.8577 0.5202 0.5180 8.9048 0.5270 0.5370 8.9562 0.5314 0.5271 8.9099 0.5323 0.5391 8.8996 0.5276 0.5242 8.9493 0.5450 0.5396 8.9108 0.5374 0.5389 8.9314 0.5406 0.5428 8.8961 0.5169 0.5269 8.8976 0.5257 0.5080 0.5207 0.4834 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6710 -0.4158 -0.4201 -0.4253 -0.8175 0.4681 0.4654 -0.9111 0.4684 -0.9282 0.5041 0.4618 0.5025 -0.8943 0.4719 -0.9421 0.4642 -0.8577 0.4798 0.4820 -0.9048 0.4730 0.4630 -0.9562 0.4686 0.4729 -0.9099 0.4677 0.4609 -0.8996 0.4724 0.4758 -0.9493 0.4550 0.4604 -0.9108 0.4626 0.4611 -0.9314 0.4594 0.4572 -0.8961 0.4831 0.4731 -0.8976 0.4743 0.4920 0.4793 0.5166 3.7152 0.9834 0.9743 0.9701 1.8410 0.7642 0.8053 1.6397 0.8023 1.6458 0.7668 0.7775 0.7744 1.6956 0.8037 1.6207 0.8126 1.7372 0.7550 0.7613 1.6451 0.7952 0.7704 1.6028 0.8120 0.8013 1.6391 0.8037 0.7717 1.6953 0.7613 0.8006 1.6002 0.8168 0.8099 1.6391 0.8133 0.7738 1.6179 0.8118 0.8091 1.7017 0.7879 0.7614 1.7004 0.7599 0.7729 0.7955 0.7628 3.7152 0.9834 0.9743 0.9701 1.8410 0.7642 0.8053 1.6397 0.8023 1.6458 0.7668 0.7775 0.7744 1.6956 0.8037 1.6207 0.8126 1.7372 0.7550 0.7613 1.6451 0.7952 0.7704 1.6028 0.8120 0.8013 1.6391 0.8037 0.7717 1.6953 0.7613 0.8006 1.6002 0.8168 0.8099 1.6391 0.8133 0.7738 1.6179 0.8118 0.8091 1.7017 0.7879 0.7614 1.7004 0.7599 0.7729 0.7955 0.7628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9305 0.9169 0.9030 0.8570 0.1104 0.6166 0.1954 0.7636 0.6760 0.1272 0.6763 0.7626 0.1609 0.1250 0.4818 0.5241 0.5595 0.2813 0.2477 0.6372 0.1345 0.1205 0.6446 0.1685 0.7536 0.7283 0.6783 0.7714 0.1545 0.6178 0.6469 0.1926 0.1501 0.6680 0.7732 0.1332 0.7595 0.6101 0.1879 0.6815 0.6801 0.1294 0.6574 0.7696 0.1772 0.6871 0.7051 0.6222 0.7586 0.1470 0.1610 0.7578 0.6141 0 1 0 2 0 3 0 4 4 21 4 46 4 48 5 13 6 15 6 17 7 8 7 11 7 14 8 44 9 10 9 12 9 48 10 23 12 15 13 14 13 33 13 39 15 16 16 26 17 18 17 19 20 21 20 22 20 36 23 24 23 25 24 32 25 29 26 27 26 28 27 29 29 30 29 31 31 38 32 33 32 34 34 41 35 36 35 37 35 47 38 39 38 40 41 42 41 43 41 46 42 44 44 45 44 47 -0.022816122 -1468.209028989566 2.55618 -2.51007 0.04611 5.34815 -3.47885 1.86931 17.04291 -16.64482 0.39809 1.91178 4.85936 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.4939,-.4555,-1.5388;-1.1113,.3938,-2.4719;.1355,-1.5049,-2.2313;.4859,.2922,-.8618;-1.4421,-1.0375,-.6003;1.3702,3.5819,1.3978;2.4488,-2.4889,-.3357;-.4738,3.4696,-1.0947;-1.4129,3.2383,-.9493;-.1096,-2.4034,1.1834;.1322,-1.7243,1.9779;-.1935,2.8825,-1.8038;.784,-2.7192,.7583;1.0645,2.7507,1.0206;.5029,3.0075,.2504;2.0804,-3.1993,.2269;2.6896,-3.2267,1.0045;3.1608,-1.0676,-1.2232;3.9448,-1.3025,-1.7314;2.474,-.9128,-1.8809;-3.9966,-1.3202,-1.8168;-3.1087,-1.3283,-1.4161;-3.8944,-1.8142,-2.6361;.4859,-.9,3.0364;.0455,-.0105,2.9518;1.4527,-.7197,2.9669;3.7376,-3.0722,2.3581;3.5996,-2.1171,2.5309;3.2747,-3.5148,3.0763;3.1358,-.4356,2.757;3.5366,.0099,3.5104;3.2519,.1755,1.9807;-.6646,1.4773,2.7876;-.0491,1.9548,2.1956;-1.4312,1.2639,2.2193;-4.2727,1.2876,-2.612;-4.1919,.3519,-2.3184;-3.6773,1.3519,-3.3661;3.3688,1.1479,.6419;2.5541,1.6844,.6669;3.2435,.5003,-.071;-2.6566,.7605,1.0371;-2.892,1.5184,.4469;-3.4905,.4121,1.3695;-3.1163,2.7223,-.697;-3.7394,3.3979,-.4099;-1.863,-.3629,-.017;-3.5622,2.2286,-1.435;-.6385,-1.9052,.4819; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2098.0745333909 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.930e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.134 sec Total time needed 0.161 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.4939,-.4555,-1.5388;-1.1113,.3938,-2.4719;.1355,-1.5049,-2.2313;.4859,.2922,-.8618;-1.4421,-1.0375,-.6003;1.3702,3.5819,1.3978;2.4488,-2.4889,-.3357;-.4738,3.4696,-1.0947;-1.4129,3.2383,-.9493;-.1096,-2.4034,1.1834;.1322,-1.7243,1.9779;-.1935,2.8825,-1.8038;.784,-2.7192,.7583;1.0645,2.7507,1.0206;.5029,3.0075,.2504;2.0804,-3.1993,.2269;2.6896,-3.2267,1.0045;3.1608,-1.0676,-1.2232;3.9448,-1.3025,-1.7314;2.474,-.9128,-1.8809;-3.9966,-1.3202,-1.8168;-3.1087,-1.3283,-1.4161;-3.8944,-1.8142,-2.6361;.4859,-.9,3.0364;.0455,-.0105,2.9518;1.4527,-.7197,2.9669;3.7376,-3.0722,2.3581;3.5996,-2.1171,2.5309;3.2747,-3.5148,3.0763;3.1358,-.4356,2.757;3.5366,.0099,3.5104;3.2519,.1755,1.9807;-.6646,1.4773,2.7876;-.0491,1.9548,2.1956;-1.4312,1.2639,2.2193;-4.2727,1.2876,-2.612;-4.1919,.3519,-2.3184;-3.6773,1.3519,-3.3661;3.3688,1.1479,.6419;2.5541,1.6844,.6669;3.2435,.5003,-.071;-2.6566,.7605,1.0371;-2.892,1.5184,.4469;-3.4905,.4121,1.3695;-3.1163,2.7223,-.697;-3.7394,3.3979,-.4099;-1.863,-.3629,-.017;-3.5622,2.2286,-1.435;-.6385,-1.9052,.4819; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3457 GEPOL Volume 2057.6473 GEPOL Surface-area 1520.9870 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.35331860 2098.07453339 -3566.42785199 -6219.01507674 2652.58722475 -0.11249820 -2927.49773848 1459.14441988 2.00631116 91.000127896351 91.000127896351 182.000255792701 -94.331159766085 -8.222381365898 -102.553541131983 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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